ethyl 6-hydroxy-7-methyl-6H-[1,2,5]oxadiazolo[3,4-e]indole-8-carboxylate

• ChemBase编号: 74062
• 分子式: C12H11N3O4
• 平均质量: 261.23344
• 单一同位素质量: 261.07495585
• SMILES: n1(c(c(c2c1ccc1nonc21)C(=O)OCC)C)O
• Canonical SMILES: CCOC(=O)c1c(C)n(c2c1c1nonc1cc2)O
• InChI: InChI=1S/C12H11N3O4/c1-3-18-12(16)9-6(2)15(17)8-5-4-7-11(10(8)9)14-19-13-7/h4-5,17H,3H2,1-2H3
• InChIKey: WNYUNHCDFJJTNM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 6-hydroxy-7-methyl-6H-[1,2,5]oxadiazolo[3,4-e]indole-8-carboxylate
• IUPAC传统名: ethyl 6-hydroxy-7-methyl-[1,2,5]oxadiazolo[3,4-e]indole-8-carboxylate
• 别名: Ethyl 6-hydroxy-7-methyl-6H-1,2,5-oxadiazolo[3,4-e]indole-8-carboxylate 90+%

登记号

• MDL号: MFCD00168580
• PubChem SID: 162038981
• PubChem CID: 2729428

理论计算性质

• Acid pKa: 10.877371
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3095698
• LogD (pH = 7.4): 1.3094276
• Log P: 1.3095717
• 摩尔折射率: 68.3202 cm^3
• 极化性: 26.841566 Å^3
• 极化表面积: 90.38 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 229-231°C

安全信息

• 保存注意事项: Irritant